2-(bromomethyl)-3-cyanobenzoyl chloride

C9H5BrClNO — CID 118837902

IUPAC2-(bromomethyl)-3-cyanobenzoyl chloride
SMILESN#Cc1cccc(C(=O)Cl)c1CBr
InChIInChI=1S/C9H5BrClNO/c10-4-8-6(5-12)2-1-3-7(8)9(11)13/h1-3H,4H2
InChIKeyKBZSHKXQXOZMPV-UHFFFAOYSA-N
MW258.50 g/mol
LogP2.83
Rot. Bonds2

About 2-(bromomethyl)-3-cyanobenzoyl chloride

2-(bromomethyl)-3-cyanobenzoyl chloride (PubChem CID 118837902) has the molecular formula C9H5BrClNO and a molecular weight of 258.50 g/mol. Its IUPAC name is 2-(bromomethyl)-3-cyanobenzoyl chloride.

Molecular Properties

Compound Name2-(bromomethyl)-3-cyanobenzoyl chloride
PubChem CID118837902
Molecular FormulaC9H5BrClNO
Molecular Weight258.50 g/mol
Exact Mass256.92
IUPAC Name2-(bromomethyl)-3-cyanobenzoyl chloride
SMILESN#Cc1cccc(C(=O)Cl)c1CBr
InChIInChI=1S/C9H5BrClNO/c10-4-8-6(5-12)2-1-3-7(8)9(11)13/h1-3H,4H2
InChIKeyKBZSHKXQXOZMPV-UHFFFAOYSA-N
XLogP2.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(bromomethyl)-3-cyanophenyl]prop-2-enoic acid
CID 118821337
3-acetyl-2-ethylbenzonitrile
CID 91208313
2-cyanobenzoyl bromide
CID 154315508
ethyl 2-(3-bromo-2-oxopropyl)-3-cyanobenzoate
CID 134643098
2-(4-bromobutanoyl)benzonitrile
CID 146009980
3-cyano-2-(5-phenylpentyl)benzoic acid
CID 70385481
methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate
CID 131466816
methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate
CID 131299469
2-bromo-3-(2-chloropropanoyl)benzonitrile
CID 131167814
4-cyano-3-fluoro-2-iodobenzoyl chloride
CID 171022102
2-cyanobenzoate
CID 6995029
4-bromo-2-(bromomethyl)-3-chlorobenzonitrile
CID 70090171

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-cyanobenzoyl chloride?
The IUPAC name of 2-(bromomethyl)-3-cyanobenzoyl chloride (CID 118837902) is 2-(bromomethyl)-3-cyanobenzoyl chloride.
What is the SMILES notation for 2-(bromomethyl)-3-cyanobenzoyl chloride?
The canonical SMILES for 2-(bromomethyl)-3-cyanobenzoyl chloride is N#Cc1cccc(C(=O)Cl)c1CBr.
What is the InChIKey of 2-(bromomethyl)-3-cyanobenzoyl chloride?
The InChIKey is KBZSHKXQXOZMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO/c10-4-8-6(5-12)2-1-3-7(8)9(11)13/h1-3H,4H2.
What are the key properties of 2-(bromomethyl)-3-cyanobenzoyl chloride?
2-(bromomethyl)-3-cyanobenzoyl chloride has a molecular weight of 258.50 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-cyanobenzoyl chloride is sourced from PubChem (CID 118837902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).